5-[[3-methoxy-5-(tetrazol-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C15H15N5O5 — CID 168537750

IUPAC5-[[3-methoxy-5-(tetrazol-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1cc(NC=C2C(=O)OC(C)(C)OC2=O)cc(-n2cnnn2)c1
InChIInChI=1S/C15H15N5O5/c1-15(2)24-13(21)12(14(22)25-15)7-16-9-4-10(6-11(5-9)23-3)20-8-17-18-19-20/h4-8,16H,1-3H3
InChIKeyNBDVWRGYTHSVRE-UHFFFAOYSA-N
MW345.32 g/mol
LogP0.80
Rot. Bonds4

About 5-[[3-methoxy-5-(tetrazol-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[3-methoxy-5-(tetrazol-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168537750) has the molecular formula C15H15N5O5 and a molecular weight of 345.32 g/mol. Its IUPAC name is 5-[[3-methoxy-5-(tetrazol-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[3-methoxy-5-(tetrazol-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168537750
Molecular FormulaC15H15N5O5
Molecular Weight345.32 g/mol
Exact Mass345.11
IUPAC Name5-[[3-methoxy-5-(tetrazol-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1cc(NC=C2C(=O)OC(C)(C)OC2=O)cc(-n2cnnn2)c1
InChIInChI=1S/C15H15N5O5/c1-15(2)24-13(21)12(14(22)25-15)7-16-9-4-10(6-11(5-9)23-3)20-8-17-18-19-20/h4-8,16H,1-3H3
InChIKeyNBDVWRGYTHSVRE-UHFFFAOYSA-N
XLogP0.80
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-5-[[3-(tetrazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537702
N-[3-methoxy-5-(tetrazol-1-yl)phenyl]furan-2-carboxamide
CID 4155435
2,2-dimethyl-5-[[4-(triazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168536951
2,2-dimethyl-5-[[4-(2-methyltetrazol-5-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168538019
1-(2-hydroxyethyl)-3-[3-methoxy-5-(tetrazol-1-yl)anilino]pyrrole-2,5-dione
CID 168560505
formic acid;N-[3-methoxy-5-(tetrazol-1-yl)phenyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
CID 154915325
5-[(3,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 17138409
5-[[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538677
5-[[4-(2,2-difluoroethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539585
N-[3-methoxy-5-(tetrazol-1-yl)phenyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 131934682
4-(2-aminoethyl)-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]benzamide;hydrochloride
CID 154912324
3-cyclopentyl-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]propanamide
CID 1231769

Frequently Asked Questions

What is the IUPAC name of 5-[[3-methoxy-5-(tetrazol-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[3-methoxy-5-(tetrazol-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168537750) is 5-[[3-methoxy-5-(tetrazol-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[3-methoxy-5-(tetrazol-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[3-methoxy-5-(tetrazol-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is COc1cc(NC=C2C(=O)OC(C)(C)OC2=O)cc(-n2cnnn2)c1.
What is the InChIKey of 5-[[3-methoxy-5-(tetrazol-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is NBDVWRGYTHSVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O5/c1-15(2)24-13(21)12(14(22)25-15)7-16-9-4-10(6-11(5-9)23-3)20-8-17-18-19-20/h4-8,16H,1-3H3.
What are the key properties of 5-[[3-methoxy-5-(tetrazol-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[3-methoxy-5-(tetrazol-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 345.32 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-methoxy-5-(tetrazol-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168537750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).